Advanced Calculations for Defects in Materials (ePub)

1. Advances in Electronic Structure Methods for Defects and Impurities in Solids 2. Accuracy of Quantum Monte Carlo Methods for Point Defects in Solids 3. Electronic Properties of Interfaces and Defects from Many-body Perturbation Theory: Recent Developments and Applications 4. Accelerating GW Calculations with Optimal Polarizability Basis 5. Calculation of Semiconductor Band Structures and Defects by the Screened Exchange Density Functional 6. Accurate Treatment of Solids with the HSE Screened Hybrid 7. Defect Levels Through Hybrid Density Functionals: Insights and Applications 8. Accurate Gap Levels and their Role in the Reliability of Other Calculated Defect Properties 9. LDA+U and Hybrid Functional Calculationsfor Defects in ZnO, SnO2 and TiO2 10. Critical Evaluation of the LDA+U Approach for Band Gap Corrections in Point Defect Calculations: The Oxygen Vacancy in ZnO Case Study 11. Predicting Polaronic Defect States by Means of Generalized Koopmans Density Functional Calculations 12. SiO2 in Density Functional Theory and Beyond 13. Overcoming Bipolar Doping Difficulty in Wide Gap Semiconductors 14. Electrostatic Interactions between Charged Defects in Supercells 15. Formation Energies of Point Defects at Finite Temperatures 16. Accurate Kohn-Sham DFT with the Speed of Tight Binding: Current Techniques and Future Directions in Materials Modelling 17. Ab Initio Green's Function Calculation of Hyperfine Interactions for Shallow Defects in Semiconductors 18. Time-Dependent Density Functional Study of the Excitation Spectrum of Point Defects in Semiconductors 19. Which Electronic Structure Method for the Study of Defects: A Commentary

Chris G. Van de Walle is Professor at the Materials Department of the University of California in Santa Barbara. Before that he worked at IBM Yorktown Heights, at the Philips Laboratories in New York, as Adjunct Professor at Columbia University, and at the Xerox Palo Alto Research Center. Dr. Van de Walle has published over 200 articles and holds 18 U.S. patents. In 2002, he was awarded the David Adler Award by the APS. Dr. Van de Walle's research focuses on computational physics, defects and impurities in solids, novel electronic materials and device simulations.

Jörg Neugebauer is the Director of the Computational Materials Design Department at the Max-Planck-Institute for Iron Research in Düsseldorf, Germany. Since 2003 he has been the Chair of Theoretical Physics at the University of Paderborn.Before that, he held positions as Honorary Professor and Director of the advanced study group 'Modeling' at the Interdisciplinary Center for Advanced Materials Simulation (ICAMS) at the Ruhr University in Bochum, Germany. His research interests cover surface and defect physics, ab initio scale-bridging computer simulations, ab initio based thermodynamics and kinetics, and the theoretical study of epitaxy, solidification, and microstructures.

Alfredo Pasquarello is Professor of Theoretical Condensed Matter Physics and Chair of Atomic Scale Simulation at EPFL, Switzerland. His research activities focus on the study of atomic-scale phenomena with the aim to provide a realistic description of the mechanisms occurring on the atomic and nanometer scale. Specific research projects concern the study of disordered materials and oxide-semiconductor interfaces, which currently find applications in glass manufacturing and in the microelectronic technology, respectively.

Peter Deák was Professor and Head of the Surface Physics Laboratory at the Budapest University of Technology & Economics and is currently Group Leader at the Center for Computational Materials Science in

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